(6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione

C18H15ClN2O2 — CID 173489100

IUPAC(6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2C3CCC(C3)N2C(=O)N1c1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H15ClN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,16H,5-6,9H2/t10?,11?,16-/m0/s1
InChIKeyYMPNXEKCXXRAEY-PRDDCLIZSA-N
MW326.78 g/mol
LogP3.81
Rot. Bonds1

About (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione

(6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 173489100) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID173489100
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name(6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2C3CCC(C3)N2C(=O)N1c1ccc(Cl)c2ccccc12
InChIInChI=1S/C18H15ClN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,16H,5-6,9H2/t10?,11?,16-/m0/s1
InChIKeyYMPNXEKCXXRAEY-PRDDCLIZSA-N
XLogP3.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 173489100) is (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2C3CCC(C3)N2C(=O)N1c1ccc(Cl)c2ccccc12.
What is the InChIKey of (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is YMPNXEKCXXRAEY-PRDDCLIZSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,16H,5-6,9H2/t10?,11?,16-/m0/s1.
What are the key properties of (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
(6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 326.78 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-chloronaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 173489100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).